1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase ID: 834543
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: c1(cn(nc1)CC)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H30N4/c1-4-24-14-17(12-21-24)13-23-11-5-6-20(15-23)22-19-9-7-18(8-10-19)16(2)3/h7-10,12,14,16,20,22H,4-6,11,13,15H2,1-3H3
• InChIKey: DUTUDZBZJBKATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-(4-isopropylphenyl)piperidin-3-amine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(4-isopropylphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0088489
• LogD (pH = 7.4): 2.78259
• Log P: 3.6843834
• Molar Refractivity: 113.9375 cm^3
• Polarizability: 38.788227 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -4.79
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4